8427
 OpenBabel05082101303D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.2141   -2.6101   -0.1694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.2888    0.4775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    0.0572   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.1023    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.6630   -0.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.8132    0.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3095    0.0876   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    0.8467    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -1.0783   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    1.3154   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    0.1463    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -1.0163    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.3774   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    0.2114    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.8249   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -0.1353    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    1.5591    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.1833    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.2315   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -1.9250    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.3406   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935   -1.5254    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8427

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
21
23
28
19
24
22
8
18
13
9
11
15
12
26
3
5
4
27
7
2
20
16
14
6
25
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.5
3 -0.36
4 -0.65
5 -0.57
6 0.34
7 0.08
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 11 anion
6 7 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000020EB00000015

>  <PUBCHEM_MMFF94_ENERGY>
45.9495

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

>  <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 17418093200575248885
12186901 62 17822289029079236893
12251169 10 18408324410141628188
124424 183 17846499244473105272
12507560 18 17918279744221759906
12932764 1 18130494314767018028
13380535 76 18409731742640153751
13581323 91 18334574650565503077
14144814 61 18408600362085619808
14325111 11 18408602530907045284
14993402 34 18260263083697802205
15219456 202 18264489477788475855
15279308 132 18342737442038339427
15309172 13 18409167705706188923
15775835 57 18412545413847963379
16945 1 18336813286293772621
17804303 29 18341335573292180031
18186145 218 17846489340046639640
18511873 20 17988641908461825850
19422 9 17749106656363581888
20510252 161 18342459201299018977
20645477 56 18411133680037029512
20871998 184 18267872850807874119
21501502 16 18056752363209523444
23175994 123 17346328102400340328
23402539 116 18272363183702922757
23463225 33 18261109643031514238
23559900 14 18201719579257093536
265663 24 17418088824066741279
2748010 2 18046352920910796389
3286 77 17346306167912493881
366044 4 18411700997855970951
43471831 8 18261952951386661635
465052 167 17749402502770396203
53812653 166 18343866606452538819
57426455 114 18131344232664948619
58734987 36 9223219741878751163
69090 78 18131346432115602143
7364860 26 18055919792711310743
81228 2 17835497685818598611

>  <PUBCHEM_SHAPE_MULTIPOLES>
274.25
6.82
1.8
0.88
0.38
1.22
-0.18
-1.36
-0.84
-0.23
0.06
0.18
-0.15
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.413

>  <PUBCHEM_SHAPE_VOLUME>
162.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
